MMsINC Database Search


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MMsINC code: MMs01031100

Type: Neutral
Formula: C₁₈H₁₆N₄O₂

SMILES:

O1Cc2c(n(nc2)CC(=O)Nc2cccnc2)-c2cc(ccc12)C

InChI:

InChI=1/C18H16N4O2/c1-12-4-5-16-15(7-12)18-13(11-24-16)8-20-22(18)10-17(23)21-14-3-2-6-19-9-14/h2-9H,10-11H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.648 kcal/mol

Physical Properties
Molecular Weight: 320.352 g/mol	logS: -3.4951	SlogP: 3.31742	Reactive groups: 0

Topological Properties
Globularity: 0.135112	Sterimol/B1: 2.34248	Sterimol/B2: 3.28037	Sterimol/B3: 4.9937
Sterimol/B4: 9.51005	Sterimol/L: 14.4101

Surface and Volume Properties
Accessible surface: 550.681	Positive charged surface: 387.918	Negative charged surface: 162.763	Volume: 299.625
Hydrophobic surface: 449.511	Hydrophilic surface: 101.17

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.